3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol

C8H5F13O2 — CID 14914909

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol
SMILESOCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13O2/c9-3(10,2(23)1-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2,22-23H,1H2
InChIKeyOCFQEBCFMDZJGI-UHFFFAOYSA-N
MW380.10 g/mol
LogP3.08
Rot. Bonds6

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol (PubChem CID 14914909) has the molecular formula C8H5F13O2 and a molecular weight of 380.10 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol
PubChem CID14914909
Molecular FormulaC8H5F13O2
Molecular Weight380.10 g/mol
Exact Mass380.01
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol
SMILESOCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13O2/c9-3(10,2(23)1-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2,22-23H,1H2
InChIKeyOCFQEBCFMDZJGI-UHFFFAOYSA-N
XLogP3.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.10
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol (CID 14914909) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol is OCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol?
The InChIKey is OCFQEBCFMDZJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13O2/c9-3(10,2(23)1-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2,22-23H,1H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol has a molecular weight of 380.10 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1,2-diol is sourced from PubChem (CID 14914909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).